N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C16H13N5O7 — CID 19459182

IUPACN-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O7/c1-27-14-5-10(4-11(6-14)20(23)24)18-16(22)15-3-2-13(28-15)9-19-8-12(7-17-19)21(25)26/h2-8H,9H2,1H3,(H,18,22)
InChIKeyUMNGEKOICLDOGL-UHFFFAOYSA-N
MW387.31 g/mol
LogP2.60
Rot. Bonds7

About N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19459182) has the molecular formula C16H13N5O7 and a molecular weight of 387.31 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19459182
Molecular FormulaC16H13N5O7
Molecular Weight387.31 g/mol
Exact Mass387.08
IUPAC NameN-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O7/c1-27-14-5-10(4-11(6-14)20(23)24)18-16(22)15-3-2-13(28-15)9-19-8-12(7-17-19)21(25)26/h2-8H,9H2,1H3,(H,18,22)
InChIKeyUMNGEKOICLDOGL-UHFFFAOYSA-N
XLogP2.60
TPSA155.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460913
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19465272
N-(3-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460970
N-(3-methoxy-5-nitrophenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412890

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19459182) is N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is COc1cc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is UMNGEKOICLDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O7/c1-27-14-5-10(4-11(6-14)20(23)24)18-16(22)15-3-2-13(28-15)9-19-8-12(7-17-19)21(25)26/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 387.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).